Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247675
Preview
| Coordinates | 7247675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | BNHMP |
|---|---|
| Chemical name | 4-bromo-2-((E)-((Z)-(1-(naphthalen-2-yl)ethylidene)hydrazono)methyl)phenol |
| Formula | C19 H15 Br N2 O |
| Calculated formula | C19 H15 Br N2 O |
| SMILES | Brc1cc(c(O)cc1)/C=N/N=C(/c1cc2c(cc1)cccc2)C |
| Title of publication | Interrogating the nature of aggregates formed in a model azine based ESIPT coupled AIE active probe: stark differences in photodynamics in the solid state and aggregates in water. |
| Authors of publication | Bhattacharyya, Arghyadeep; Das, Akash; Guchhait, Nikhil |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 46 |
| Pages of publication | 31702 - 31713 |
| a | 6.2672 ± 0.0006 Å |
| b | 14.7584 ± 0.0012 Å |
| c | 17.2093 ± 0.0013 Å |
| α | 90° |
| β | 94.681 ± 0.004° |
| γ | 90° |
| Cell volume | 1586.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288908 (current) | 2024-01-06 | cif/ Updating files of 7247675 Original log message: Adding full bibliography for 7247675.cif. |
7247675.cif |
| 287276 | 2023-11-05 | cif/ Adding structures of 7247675 via cif-deposit CGI script. |
7247675.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.